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Bond-based linear indices of the non-stochastic and stochastic edge-adjacency matrix. 1. Theory and modeling of ChemPhys properties of organic molecules
ArticleAbstract: Novel bond-level molecular descriptors are proposed, based on linear maps similar to the ones definePalabras claves:2-Furylethylene derivative, Antibacterial activity, edge-adjacency matrix, Non-stochastic and stochastic bond-based linear index, octane isomers, Physicochemical property, QSPR study, Stochastic linear map, ToMoCoMD-CARDD softwareAutores:Echevería-Díaz Y., García-Domenech R., Garit J., Gerardo M. Casañola-Martin, Martínez-Albelo E.R., Pérez-Giménez F., Rodríguez-Borges J.E., Torrens F., Tygat J., Yovani Marrero-Ponce, Zaldivar V.R.Fuentes:scopusMulti-output model with Box–Jenkins operators of linear indices to pbkp_redict multi-target inhibitors of ubiquitin–proteasome pathway
ArticleAbstract: The ubiquitin–proteasome pathway (UPP) plays an important role in the degradation of cellular proteiPalabras claves:CHEMBL, Moving averages, Multi-scale and multi-output models, multi-target, QSAR, Ubiquitin–proteasome pathway inhibitorsAutores:Abad C., Gerardo M. Casañola-Martin, González‐díaz H., Merino-Sanjuán M., Pérez-Giménez F., Thu H.L.T., Yovani Marrero-PonceFuentes:scopusIMMAN: free software for information theory-based chemometric analysis
ArticleAbstract: Abstract: The features and theoretical background of a new and free computational program for chemomPalabras claves:chemometric analysis, classification, Computational program, feature selection, IMMAN, Information-theoretic functionAutores:César R. García-Jacas, Pérez-Giménez F., Stephen Jones Barigye, Urias R.W.P., Valdés-Martiní J.R., Yovani Marrero-PonceFuentes:scopusTrends in information theory-based chemical structure codification
ReviewAbstract: This report offers a chronological review of the most relevant applications of information theory inPalabras claves:Chemical structure, Conditional and joint entropies, Information indices, information theory, Mutual, Shannon's entropy, Statistical patternAutores:Bonchev D., Pérez-Giménez F., Stephen Jones Barigye, Yovani Marrero-PonceFuentes:scopus